Novaluron_CONF23_octanol

Title:	Novaluron_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343490
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF23_octanol
Cl	2.040850	0.596385	2.883257
F	4.078007	0.454209	-1.777515
F	3.763247	-1.400774	-0.715517
F	5.508772	-0.627150	1.237380
F	-6.621722	-2.327821	-1.136539
F	-6.684158	2.108261	0.303898
F	8.171806	-0.848936	-1.942836
F	8.324376	-0.439846	0.163797
F	7.743676	1.119103	-1.188923
O	3.214626	0.519363	0.279936
O	6.344948	-0.582681	-0.847726
O	-2.951147	0.211020	2.398519
O	-4.480444	-0.239231	-1.418821
N	-2.325799	0.021099	0.209419
N	-4.565811	0.010603	0.844470
C	1.855180	0.330044	0.210183
C	-0.935877	0.116795	0.286609
C	4.077109	-0.104491	-0.547199
C	1.165264	0.384026	1.413040
C	1.136679	0.156621	-0.962705
C	-0.216087	0.288701	1.466166
C	-0.239304	0.045029	-0.919878
C	5.481955	0.034519	0.049724
C	-6.610450	-0.114618	-0.401053
C	-3.215460	0.089082	1.220229
C	-5.117569	-0.117498	-0.392078
C	-7.316614	-1.234959	-0.813821
C	-7.349341	1.010037	-0.066969
C	-8.693284	-1.260516	-0.877508
C	-8.726827	1.037325	-0.124580
C	-9.389445	-0.111687	-0.529928
C	7.629484	-0.182721	-0.940566
H	1.621971	0.124656	-1.927516
H	-0.705555	0.346152	2.424144
H	-0.778326	-0.086545	-1.850102
H	5.718915	1.087027	0.226339
H	-2.712698	-0.096562	-0.722701
H	-5.195443	0.053551	1.636926
H	-9.209600	-2.157184	-1.192704
H	-9.268034	1.936143	0.138507
H	-10.469741	-0.111670	-0.578160

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.724322
F2	C18	1.351231
F3	C18	1.344318
F4	C23	1.359798
F5	C27	1.334679
F6	C28	1.336453
F7	C32	1.320038
F8	C32	1.329889
F9	C32	1.330213
O10	C16	1.374336
O10	C18	1.348044
O11	C32	1.348562
O11	C23	1.389644
O12	C25	1.213712
O13	C26	1.214475
N14	C17	1.395349
N14	C25	1.348279
N14	H37	1.016062
N15	C25	1.403852
N15	H38	1.013049
N15	C26	1.360109
C16	C20	1.386357
C16	C19	1.387719
C17	C22	1.394982
C17	C21	1.392481
C18	C23	1.532721
C19	C21	1.385655
C20	H33	1.080458
C20	C22	1.381165
C21	H34	1.077312
C22	H35	1.083131
C23	H36	1.093214
C24	C26	1.492911
C24	C27	1.387159
C24	C28	1.386514
C27	C29	1.378379
C28	C30	1.378960
C29	H39	1.081640
C29	C31	1.387537
C30	H40	1.081662
C30	C31	1.386938
C31	H41	1.081372

Solvation input


CPCM Dielectric	-0.03434350Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91708961	Eh
Nuclear Repulsion	3347.23493427	Eh
Electronic Energy	-5670.15202388	Eh
One Electron Energy	-9862.03988715	Eh
Two Electron Energy	4191.88786327	Eh
Potential Energy	-4638.56374482	Eh
Kinetic Energy	2315.64665521	Eh
Virial Ratio	2.00313970
Dispersion correction	-0.018722926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.32677	50.74197	-3.58480
y	2.03922	-1.41598	0.62325
z	-0.90322	0.02836	-0.87486
μ [Debye]			9.51210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91708961	Eh
Final Single Point Energy	-2322.93581254
CPCM Dielectric	-0.0343435	Eh
Nuclear Repulsion	3347.23493427	Eh
Dispersion correction	-0.018722926	Eh

Report data

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